1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazole-4-carboxylic acid

C8H12N4O4S — CID 129494797

IUPAC1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazole-4-carboxylic acid
SMILESCS(=O)(=O)N1CC[C@@H](n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C8H12N4O4S/c1-17(15,16)11-3-2-6(4-11)12-5-7(8(13)14)9-10-12/h5-6H,2-4H2,1H3,(H,13,14)/t6-/m1/s1
InChIKeyJBNBZQOHRKHGNF-ZCFIWIBFSA-N
MW260.27 g/mol
LogP-0.82
Rot. Bonds3

About 1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazole-4-carboxylic acid

1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazole-4-carboxylic acid (PubChem CID 129494797) has the molecular formula C8H12N4O4S and a molecular weight of 260.27 g/mol. Its IUPAC name is 1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazole-4-carboxylic acid
PubChem CID129494797
Molecular FormulaC8H12N4O4S
Molecular Weight260.27 g/mol
Exact Mass260.06
IUPAC Name1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazole-4-carboxylic acid
SMILESCS(=O)(=O)N1CC[C@@H](n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C8H12N4O4S/c1-17(15,16)11-3-2-6(4-11)12-5-7(8(13)14)9-10-12/h5-6H,2-4H2,1H3,(H,13,14)/t6-/m1/s1
InChIKeyJBNBZQOHRKHGNF-ZCFIWIBFSA-N
XLogP-0.82
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(methylsulfamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 114806601
1-[(3R)-1-cyclobutylpyrrolidin-3-yl]triazole-4-carboxylic acid
CID 129493827
1-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]triazole-4-carboxylic acid
CID 146134344
1-(1-pyrrolidin-1-ylsulfonylazetidin-3-yl)triazole-4-carboxylic acid
CID 79312190
1-[1-(furan-3-ylsulfonyl)piperidin-3-yl]triazole-4-carboxylic acid
CID 146092901
[1-[(3R)-1-methylsulfonylpiperidin-3-yl]triazol-4-yl]methanol
CID 129496204
1-[1-(propylsulfamoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 114806600
1-[1-(2-ethylsulfonylethyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311999
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazole-4-carboxylic acid
CID 25219694
1-(1-thiophen-2-ylsulfonylazetidin-3-yl)triazole-4-carboxylic acid
CID 79311323
(1-methylsulfonylpiperidin-4-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121149930
[(3S)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 124892507

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazole-4-carboxylic acid (CID 129494797) is 1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazole-4-carboxylic acid is CS(=O)(=O)N1CC[C@@H](n2cc(C(=O)O)nn2)C1.
What is the InChIKey of 1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is JBNBZQOHRKHGNF-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H12N4O4S/c1-17(15,16)11-3-2-6(4-11)12-5-7(8(13)14)9-10-12/h5-6H,2-4H2,1H3,(H,13,14)/t6-/m1/s1.
What are the key properties of 1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazole-4-carboxylic acid?
1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 260.27 g/mol, XLogP of -0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 129494797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).